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BDBM50318073

E3L052400
Internal ID: BDB052400
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052400/BDB052400.sdf
Basic Properties
Compound ID
E3L052400
Internal ID
BDB052400
Molecular formula
C24H28N8O2
Molecular weight
460.542000
Exact mass
460.233522
XLogP
1.7726
TPSA
122.2700
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BNGFMEOSJHFCLA-UHFFFAOYSA-N
SMILES
CC(=O)c1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
Aliases
BDBM50318073 (preferred) 8-{[2-Acetyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50318073 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50318073 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318073 Open - 10.1021/jm901713n PMID: 20397705
PubChem CID46887190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052400/BDB052400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052400/BDB052400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052400/BDB052400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052400/BDB052400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052400/BDB052400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318073 IC50 >10000 nM Low DOI: 10.1021/jm901713n
PMID: 20397705 		1